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Summary

Name:	(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
Formula:	C17 H16 F3 N5 O2 S
Formal charge:	0
Formula weight:	411.401 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(CN)c1ncc(CO)s1)c1ccc([NH]1)c1ccc(cn1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-11(22-6-9)12-3-4-13(24-12)15(27)25-14(5-21)16-23-7-10(8-26)28-16/h1-4,6-7,14,24,26H,5,8,21H2,(H,25,27)/t14-/m0/s1
InChIKey	InChI	1.06	HSHRFJIDBGHTKO-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3
SMILES	CACTVS	3.385	NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)N[C@@H](CN)c3ncc(s3)CO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)NC(CN)c3ncc(s3)CO

223532

PDB entries from 2024-08-07

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